About: Molecular simulations of silicate melts doped with sulphur and nitrogen

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	This work presents ab initio molecular dynamics (MD) models of the sulphur and nitrogen bearing silicate melts. Small concentrations of volatile admixtures strongly influence the physical and chemical properties of both natural and industrial silicate materials, e.g. the solubility of gases in melts is of great importance in geochemistry (degassing of magma) as well as glass technology (fining of glass). The valency and bonding of sulphur and nitrogen are affected by the oxidation?reduction (redox) state of molten glass. The present work investigates the structure and properties of the soda?lime?silica melts containing sulphur or nitrogen with respect to the redox conditions of the melt. The coordinations of sulphur and nitrogen species were analyzed and systematic trends with respect to redox were found. Moreover, the reaction trajectories of individual molecular species were identified. Sulphur was found to readily interact with the silicate network by forming unstable transition complexes This work presents ab initio molecular dynamics (MD) models of the sulphur and nitrogen bearing silicate melts. Small concentrations of volatile admixtures strongly influence the physical and chemical properties of both natural and industrial silicate materials, e.g. the solubility of gases in melts is of great importance in geochemistry (degassing of magma) as well as glass technology (fining of glass). The valency and bonding of sulphur and nitrogen are affected by the oxidation?reduction (redox) state of molten glass. The present work investigates the structure and properties of the soda?lime?silica melts containing sulphur or nitrogen with respect to the redox conditions of the melt. The coordinations of sulphur and nitrogen species were analyzed and systematic trends with respect to redox were found. Moreover, the reaction trajectories of individual molecular species were identified. Sulphur was found to readily interact with the silicate network by forming unstable transition complexes (en)
Title	Molecular simulations of silicate melts doped with sulphur and nitrogen Molecular simulations of silicate melts doped with sulphur and nitrogen (en)
skos:prefLabel	Molecular simulations of silicate melts doped with sulphur and nitrogen Molecular simulations of silicate melts doped with sulphur and nitrogen (en)
skos:notation	RIV/60461373:22310/10:00022964!RIV11-GA0-22310___
http://linked.open...avai/riv/aktivita	P S
http://linked.open...avai/riv/aktivity	P(GP104/07/P420), S
http://linked.open...iv/cisloPeriodika	44-49
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Macháček, Jan Gedeon, Ondrej
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Vysoká škola chemicko-technologická v Praze / Fakulta chemické technologie
http://linked.open...dnocenehoVysledku	272399
http://linked.open...ai/riv/idVysledku	RIV/60461373:22310/10:00022964
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Ab initio molecular dynamics; Soda?lime?silica glass; Melt; Sulphur; Nitrogen; Structure; Redox (en)
http://linked.open.../riv/klicoveSlovo	Ab initio molecular dynamics Soda?lime?silica glass Nitrogen Sulphur Structure Redox Melt
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[FF32829D60C1]
http://linked.open...i/riv/nazevZdroje	Journal of Non-crystalline Solids
http://linked.open...in/vavai/riv/obor	JH
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Molecular simulations of silicate melts doped with nitrogen and sulphur
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	2010
http://linked.open...iv/tvurceVysledku	Liška, Marek Macháček, Jan Gedeon, Ondřej
http://linked.open...ain/vavai/riv/wos	000285282100036
issn	0022-3093
number of pages	7 (xsd:int)
http://localhost/t...ganizacniJednotka	22310

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